N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 771111
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: s1c(C(=O)NCCN2C(=O)OCC2)ccc1C1OCCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C14H18N2O4S/c17-13(15-5-6-16-7-9-20-14(16)18)12-4-3-11(21-12)10-2-1-8-19-10/h3-4,10H,1-2,5-9H2,(H,15,17)
• InChIKey: ADCPMQIHQBKRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.871428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1275293
• LogD (pH = 7.4): 1.1275291
• Log P: 1.1275293
• 摩尔折射率: 77.4303 cm^3
• 极化性: 29.674194 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5